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arXiv · 1603.03957

Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids

Markus Holzmann·Raymond C. Clay III·Miguel A. Morales·Norm M. Tubman·David M. Ceperley·Carlo Pierleoni
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Abstract

Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation functions. We introduce new effective procedures, such as using the potential and wavefunction split-up into long and short range functions to simplify the method and we discuss how to treat backflow wavefunctions. Then we explicitly test the accuracy of our method to correct finite size errors on example hydrogen and helium many-body systems and show that the finite size bias can be drastically reduced for even small systems.

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Markus Holzmann, Raymond C. Clay III, Miguel A. Morales, Norm M. Tubman, David M. Ceperley, Carlo Pierleoni. 2016-03-15. Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids. https://doi.org/10.1103/physrevb.94.035126

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